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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:56:09 UTC

Update Date

2021-09-14 15:42:59 UTC

HMDB ID

HMDB0060122

Secondary Accession Numbers

HMDB60122

Metabolite Identification

Common Name

4-Oxo-9-cis-retinoyl-beta-glucuronide

Description

4-Oxo-9-cis-retinoyl-beta-glucuronide belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 4-Oxo-9-cis-retinoyl-beta-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303102016592D          

 35 36  0  0  0  0            999 V2000
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 19  1  0  0  0  0
 25 34  1  6  0  0  0
 35 23  1  0  0  0  0
 35 25  1  0  0  0  0
M  END

HMDB0060122
     RDKit          3D
4-Oxo-9-cis-retinoyl-beta-glucuronide
 69 70  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652303102016592D          

 35 36  0  0  0  0            999 V2000
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0060122

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C1=C(C)CCC(=O)C1(C)C)=C\C=C\C(\C)=C\C(=O)O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O9/c1-14(9-11-17-16(3)10-12-18(27)26(17,4)5)7-6-8-15(2)13-19(28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-9,11,13,20-23,25,29-31H,10,12H2,1-5H3,(H,32,33)/b8-6+,11-9+,14-7-,15-13+/t20-,21+,22-,23-,25-/m1/s1

> <INCHI_KEY>
XEIKLAKHCVSUMR-CAHRZYSUSA-N

> <FORMULA>
C26H34O9

> <MOLECULAR_WEIGHT>
490.5428

> <EXACT_MASS>
490.220282686

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
51.36426369238245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-6-{[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.632624127666666

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21225045856958

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.389209916695899

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6869063371000665

> <JCHEM_POLAR_SURFACE_AREA>
150.58999999999997

> <JCHEM_REFRACTIVITY>
130.78259999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-6-{[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060122
     RDKit          3D
4-Oxo-9-cis-retinoyl-beta-glucuronide
 69 70  0  0  0  0  0  0  0  0999 V2000
   -7.0167   -0.3889    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1216   -0.2717   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7754   -0.2338   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584   -0.3149    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -0.3269    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -0.4147    2.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -0.4932    3.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -0.4276    3.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -0.3609    2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -0.3691    3.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -0.3041    2.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -0.2727    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -0.2993    2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451   -0.2378    2.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -0.2476    3.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -0.1654    1.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -0.1013    0.4664 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0000    1.1796   -0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    1.2552   -1.1879 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7635    2.6337   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    2.8720   -2.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    3.6792   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842    0.4109   -2.3083 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0316    1.1658   -3.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555   -0.4933   -1.8103 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8528    0.1640   -1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451   -1.1777   -0.5221 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3578   -1.8870   -0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -0.0863   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    0.3972   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -1.4347   -2.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    0.8925   -2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    1.6341   -3.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0645    0.9426   -2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765   -0.2287   -2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0649   -0.3643    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9238    0.5105    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8930   -1.3329    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760   -0.3771    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433   -0.2920    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616   -1.3724    3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343    0.4562    3.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -0.6033    4.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -0.4936    4.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.2955    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -0.4282    4.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.7644    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    0.7297    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -0.9350    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.3493    4.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779   -0.1097    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    0.8025   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.5682   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343   -0.2540   -2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    1.1040   -3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -1.2753   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5591   -0.5233   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3912   -1.8324   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221   -1.4147    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    1.2468   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116    0.8770   -2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -0.4116   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.8182   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737   -2.1462   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554   -1.3024   -3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3980    1.0077   -3.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4320    1.8582   -2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7741    0.0264   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5917   -1.1806   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35  2  1  0
 27 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 17 51  1  1
 19 52  1  1
 22 53  1  0
 23 54  1  6
 24 55  1  0
 25 56  1  6
 26 57  1  0
 27 58  1  6
 28 59  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 31 64  1  0
 31 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 35 69  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.324  12.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.344  12.730   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  17.710   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001  20.790   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668  20.790   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   26                                                            
CONECT    5   26                                                            
CONECT    6    7    8                                                       
CONECT    7    6   14                                                       
CONECT    8    6   15                                                       
CONECT    9   11   14                                                       
CONECT   10   12   16                                                       
CONECT   11    9   17                                                       
CONECT   12   10   18                                                       
CONECT   13   15   19                                                       
CONECT   14    1    7    9                                                  
CONECT   15    2    8   13                                                  
CONECT   16    3   10   17                                                  
CONECT   17   11   16   26                                                  
CONECT   18   12   26   27                                                  
CONECT   19   13   28   34                                                  
CONECT   20   21   22   29                                                  
CONECT   21   20   23   30                                                  
CONECT   22   20   25   31                                                  
CONECT   23   21   24   35                                                  
CONECT   24   23   32   33                                                  
CONECT   25   22   34   35                                                  
CONECT   26    4    5   17   18                                             
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   24                                                            
CONECT   33   24                                                            
CONECT   34   19   25                                                       
CONECT   35   23   25                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0060122
HETATM    1  C1  UNL     1      -7.017  -0.389   0.488  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.122  -0.272  -0.671  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.775  -0.234  -0.418  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.358  -0.315   0.955  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.149  -0.327   1.475  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.970  -0.415   2.936  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.188  -0.493   3.829  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.774  -0.428   3.445  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.570  -0.361   2.642  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.639  -0.369   3.176  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.886  -0.304   2.381  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.788  -0.273   0.904  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.057  -0.299   2.967  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.345  -0.238   2.340  1.00  0.00           C  
HETATM   15  O1  UNL     1       5.371  -0.248   3.088  1.00  0.00           O  
HETATM   16  O2  UNL     1       4.654  -0.165   1.017  1.00  0.00           O  
HETATM   17  C15 UNL     1       5.915  -0.101   0.466  1.00  0.00           C  
HETATM   18  O3  UNL     1       6.000   1.180  -0.140  1.00  0.00           O  
HETATM   19  C16 UNL     1       5.076   1.255  -1.188  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.764   2.634  -1.564  1.00  0.00           C  
HETATM   21  O4  UNL     1       3.959   2.872  -2.486  1.00  0.00           O  
HETATM   22  O5  UNL     1       5.359   3.679  -0.901  1.00  0.00           O  
HETATM   23  C18 UNL     1       5.584   0.411  -2.308  1.00  0.00           C  
HETATM   24  O6  UNL     1       6.032   1.166  -3.392  1.00  0.00           O  
HETATM   25  C19 UNL     1       6.656  -0.493  -1.810  1.00  0.00           C  
HETATM   26  O7  UNL     1       7.853   0.164  -1.546  1.00  0.00           O  
HETATM   27  C20 UNL     1       6.245  -1.178  -0.522  1.00  0.00           C  
HETATM   28  O8  UNL     1       7.358  -1.887  -0.086  1.00  0.00           O  
HETATM   29  C21 UNL     1      -3.972  -0.086  -1.636  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.565   0.397  -1.487  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.990  -1.435  -2.365  1.00  0.00           C  
HETATM   32  C24 UNL     1      -4.620   0.893  -2.598  1.00  0.00           C  
HETATM   33  O9  UNL     1      -3.889   1.634  -3.241  1.00  0.00           O  
HETATM   34  C25 UNL     1      -6.064   0.943  -2.746  1.00  0.00           C  
HETATM   35  C26 UNL     1      -6.677  -0.229  -2.034  1.00  0.00           C  
HETATM   36  H1  UNL     1      -8.065  -0.364   0.132  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.924   0.510   1.154  1.00  0.00           H  
HETATM   38  H3  UNL     1      -6.893  -1.333   1.046  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.176  -0.377   1.724  1.00  0.00           H  
HETATM   40  H5  UNL     1      -2.343  -0.292   0.803  1.00  0.00           H  
HETATM   41  H6  UNL     1      -4.762  -1.372   3.460  1.00  0.00           H  
HETATM   42  H7  UNL     1      -4.734   0.456   3.689  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.853  -0.603   4.861  1.00  0.00           H  
HETATM   44  H9  UNL     1      -1.654  -0.494   4.555  1.00  0.00           H  
HETATM   45  H10 UNL     1      -0.626  -0.295   1.579  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.697  -0.428   4.252  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.652  -0.764   0.418  1.00  0.00           H  
HETATM   48  H13 UNL     1       1.568   0.730   0.485  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.920  -0.935   0.574  1.00  0.00           H  
HETATM   50  H15 UNL     1       3.008  -0.349   4.071  1.00  0.00           H  
HETATM   51  H16 UNL     1       6.678  -0.110   1.260  1.00  0.00           H  
HETATM   52  H17 UNL     1       4.146   0.802  -0.779  1.00  0.00           H  
HETATM   53  H18 UNL     1       4.928   4.568  -0.705  1.00  0.00           H  
HETATM   54  H19 UNL     1       4.734  -0.254  -2.642  1.00  0.00           H  
HETATM   55  H20 UNL     1       7.020   1.104  -3.401  1.00  0.00           H  
HETATM   56  H21 UNL     1       6.825  -1.275  -2.586  1.00  0.00           H  
HETATM   57  H22 UNL     1       8.559  -0.523  -1.551  1.00  0.00           H  
HETATM   58  H23 UNL     1       5.391  -1.832  -0.770  1.00  0.00           H  
HETATM   59  H24 UNL     1       7.822  -1.415   0.646  1.00  0.00           H  
HETATM   60  H25 UNL     1      -2.530   1.247  -0.806  1.00  0.00           H  
HETATM   61  H26 UNL     1      -2.312   0.877  -2.506  1.00  0.00           H  
HETATM   62  H27 UNL     1      -1.848  -0.412  -1.319  1.00  0.00           H  
HETATM   63  H28 UNL     1      -2.945  -1.818  -2.476  1.00  0.00           H  
HETATM   64  H29 UNL     1      -4.574  -2.146  -1.791  1.00  0.00           H  
HETATM   65  H30 UNL     1      -4.355  -1.302  -3.399  1.00  0.00           H  
HETATM   66  H31 UNL     1      -6.398   1.008  -3.808  1.00  0.00           H  
HETATM   67  H32 UNL     1      -6.432   1.858  -2.215  1.00  0.00           H  
HETATM   68  H33 UNL     1      -7.774   0.026  -1.932  1.00  0.00           H  
HETATM   69  H34 UNL     1      -6.592  -1.181  -2.596  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3   35
CONECT    3    4   29
CONECT    4    5    5   39
CONECT    5    6   40
CONECT    6    7    8    8
CONECT    7   41   42   43
CONECT    8    9   44
CONECT    9   10   10   45
CONECT   10   11   46
CONECT   11   12   13   13
CONECT   12   47   48   49
CONECT   13   14   50
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   27   51
CONECT   18   19
CONECT   19   20   23   52
CONECT   20   21   21   22
CONECT   22   53
CONECT   23   24   25   54
CONECT   24   55
CONECT   25   26   27   56
CONECT   26   57
CONECT   27   28   58
CONECT   28   59
CONECT   29   30   31   32
CONECT   30   60   61   62
CONECT   31   63   64   65
CONECT   32   33   33   34
CONECT   34   35   66   67
CONECT   35   68   69
END

HMDB0060122
     RDKit          3D
4-Oxo-9-cis-retinoyl-beta-glucuronide
 69 70  0  0  0  0  0  0  0  0999 V2000
   -7.0167   -0.3889    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1216   -0.2717   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7754   -0.2338   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584   -0.3149    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -0.3269    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -0.4147    2.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -0.4932    3.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -0.4276    3.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -0.3609    2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -0.3691    3.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -0.3041    2.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -0.2727    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -0.2993    2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451   -0.2378    2.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -0.2476    3.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -0.1654    1.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -0.1013    0.4664 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0000    1.1796   -0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    1.2552   -1.1879 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7635    2.6337   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    2.8720   -2.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    3.6792   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842    0.4109   -2.3083 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0316    1.1658   -3.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555   -0.4933   -1.8103 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8528    0.1640   -1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451   -1.1777   -0.5221 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3578   -1.8870   -0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -0.0863   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    0.3972   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -1.4347   -2.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    0.8925   -2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    1.6341   -3.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0645    0.9426   -2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765   -0.2287   -2.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0649   -0.3643    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9238    0.5105    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8930   -1.3329    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760   -0.3771    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433   -0.2920    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616   -1.3724    3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343    0.4562    3.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -0.6033    4.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -0.4936    4.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.2955    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -0.4282    4.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.7644    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    0.7297    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -0.9350    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.3493    4.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779   -0.1097    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    0.8025   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.5682   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343   -0.2540   -2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    1.1040   -3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -1.2753   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5591   -0.5233   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3912   -1.8324   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221   -1.4147    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    1.2468   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116    0.8770   -2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -0.4116   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.8182   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737   -2.1462   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554   -1.3024   -3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3980    1.0077   -3.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4320    1.8582   -2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7741    0.0264   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5917   -1.1806   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35  2  1  0
 27 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 17 51  1  1
 19 52  1  1
 22 53  1  0
 23 54  1  6
 24 55  1  0
 25 56  1  6
 26 57  1  0
 27 58  1  6
 28 59  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 31 64  1  0
 31 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 35 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-oxo-9-cis-Retinoyl-b-glucuronide	Generator
4-oxo-9-cis-Retinoyl-β-glucuronide	Generator

Chemical Formula

C₂₆H₃₄O₉

Average Molecular Weight

490.5428

Monoisotopic Molecular Weight

490.220282686

IUPAC Name

(2R,3S,4R,5R,6S)-6-{[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2R,3S,4R,5R,6S)-6-{[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C1=C(C)CCC(=O)C1(C)C)=C\C=C\C(\C)=C\C(=O)O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C26H34O9/c1-14(9-11-17-16(3)10-12-18(27)26(17,4)5)7-6-8-15(2)13-19(28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-9,11,13,20-23,25,29-31H,10,12H2,1-5H3,(H,32,33)/b8-6+,11-9+,14-7-,15-13+/t20-,21+,22-,23-,25-/m1/s1

InChI Key

XEIKLAKHCVSUMR-CAHRZYSUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Retinoid ester
Diterpenoid
Retinoid skeleton
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Beta-hydroxy acid
Fatty acid ester
Cyclohexenone
Fatty acyl
Dicarboxylic acid or derivatives
Pyran
Oxane
Hydroxy acid
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic ketone
Carboxylic acid ester
Secondary alcohol
Ketone
Polyol
Carboxylic acid
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0060122)
Urine (HMDB: HMDB0060122)

Organ

Liver (HMDB: HMDB0060122)
Kidney (HMDB: HMDB0060122)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060122)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060122)

Cellular substructure

Membrane (HMDB: HMDB0060122)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0060122)

Source

Endogenous

Endogenous (HMDB: HMDB0060122)

Animal

Animal (HMDB: HMDB0060122)

Exogenous

Food

Food (HMDB: HMDB0060122)

Animal origin

Bovine

Swine

Wild boar (FooDB: FOOD00307)
Domestic pig (FooDB: FOOD00536)

Poultry

Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)

Venison

Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)
Deer (FooDB: FOOD00524)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Caprae

Domestic goat (FooDB: FOOD00529)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0060122)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0060122)

Cellular process

Cell signaling (HMDB: HMDB0060122)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0060122)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0060122)

Nutrient

Nutrient (HMDB: HMDB0060122)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	2.76	ALOGPS
logP	2.63	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	130.78 m³·mol⁻¹	ChemAxon
Polarizability	51.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	218.856	31661259
DarkChem	[M-H]-	209.573	31661259
DeepCCS	[M+H]+	224.104	30932474
DeepCCS	[M-H]-	222.279	30932474
DeepCCS	[M-2H]-	255.52	30932474
DeepCCS	[M+Na]+	230.418	30932474
AllCCS	[M+H]+	221.9	32859911
AllCCS	[M+H-H2O]+	219.9	32859911
AllCCS	[M+NH4]+	223.8	32859911
AllCCS	[M+Na]+	224.3	32859911
AllCCS	[M-H]-	216.8	32859911
AllCCS	[M+Na-2H]-	218.9	32859911
AllCCS	[M+HCOO]-	221.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Oxo-9-cis-retinoyl-beta-glucuronide	C\C(\C=C\C1=C(C)CCC(=O)C1(C)C)=C\C=C\C(\C)=C\C(=O)O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O	5546.7	Standard polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide	C\C(\C=C\C1=C(C)CCC(=O)C1(C)C)=C\C=C\C(\C)=C\C(=O)O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O	3546.5	Standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide	C\C(\C=C\C1=C(C)CCC(=O)C1(C)C)=C\C=C\C(\C)=C\C(=O)O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O	4076.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Oxo-9-cis-retinoyl-beta-glucuronide,1TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)C(C)(C)C(=O)CC1	3871.4	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,1TMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)C(C)(C)C(=O)CC1	3875.8	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,1TMS,isomer #3	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)C(C)(C)C(=O)CC1	3890.9	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,1TMS,isomer #4	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)C(=O)CC1	3856.0	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,1TMS,isomer #5	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)C(O[Si](C)(C)C)=CC1	3863.6	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)C(C)(C)C(=O)CC1	3813.1	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TMS,isomer #10	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)C(O[Si](C)(C)C)=CC1	3773.2	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C(C)(C)C(=O)CC1	3812.3	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TMS,isomer #3	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C(C)(C)C(=O)CC1	3820.1	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TMS,isomer #4	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)C(C)(C)C(O[Si](C)(C)C)=CC1	3783.2	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TMS,isomer #5	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)C(C)(C)C(=O)CC1	3807.0	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TMS,isomer #6	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(C)(C)C(=O)CC1	3819.7	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TMS,isomer #7	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)C(C)(C)C(O[Si](C)(C)C)=CC1	3784.6	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TMS,isomer #8	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)C(C)(C)C(=O)CC1	3814.3	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TMS,isomer #9	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)C(C)(C)C(O[Si](C)(C)C)=CC1	3804.8	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C(C)(C)C(=O)CC1	3776.5	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TMS,isomer #10	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)C(C)(C)C(O[Si](C)(C)C)=CC1	3712.8	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C(C)(C)C(=O)CC1	3794.5	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TMS,isomer #3	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)C(C)(C)C(O[Si](C)(C)C)=CC1	3712.3	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TMS,isomer #4	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(C)(C)C(=O)CC1	3794.5	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TMS,isomer #5	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C(C)(C)C(O[Si](C)(C)C)=CC1	3735.3	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TMS,isomer #6	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C(C)(C)C(O[Si](C)(C)C)=CC1	3742.7	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TMS,isomer #7	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(C)(C)C(=O)CC1	3783.7	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TMS,isomer #8	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)C(C)(C)C(O[Si](C)(C)C)=CC1	3706.6	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TMS,isomer #9	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(C)(C)C(O[Si](C)(C)C)=CC1	3735.2	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,4TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(C)(C)C(=O)CC1	3764.1	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,4TMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C(C)(C)C(O[Si](C)(C)C)=CC1	3674.7	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,4TMS,isomer #3	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C(C)(C)C(O[Si](C)(C)C)=CC1	3692.7	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,4TMS,isomer #4	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(C)(C)C(O[Si](C)(C)C)=CC1	3717.6	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,4TMS,isomer #5	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(C)(C)C(O[Si](C)(C)C)=CC1	3681.3	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,5TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(C)(C)C(O[Si](C)(C)C)=CC1	3670.1	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,5TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(C)(C)C(O[Si](C)(C)C)=CC1	3602.8	Standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,5TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C(C)(C)C(O[Si](C)(C)C)=CC1	4190.2	Standard polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,1TBDMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C(C)(C)C(=O)CC1	4083.4	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,1TBDMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(C)(C)C(=O)CC1	4088.7	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,1TBDMS,isomer #3	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)CC1	4105.8	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,1TBDMS,isomer #4	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)C(=O)CC1	4093.6	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,1TBDMS,isomer #5	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC1	4088.0	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TBDMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C(C)(C)C(=O)CC1	4260.9	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TBDMS,isomer #10	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC1	4235.6	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TBDMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(C)(C)C(=O)CC1	4232.9	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TBDMS,isomer #3	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)CC1	4241.1	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TBDMS,isomer #4	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC1	4225.8	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TBDMS,isomer #5	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(C)(C)C(=O)CC1	4253.1	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TBDMS,isomer #6	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)CC1	4242.0	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TBDMS,isomer #7	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC1	4228.0	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TBDMS,isomer #8	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)CC1	4265.3	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,2TBDMS,isomer #9	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC1	4247.1	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TBDMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(C)(C)C(=O)CC1	4389.6	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TBDMS,isomer #10	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC1	4370.4	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TBDMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)CC1	4424.0	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TBDMS,isomer #3	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC1	4368.8	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TBDMS,isomer #4	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)CC1	4400.4	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TBDMS,isomer #5	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC1	4361.7	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TBDMS,isomer #6	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC1	4376.4	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TBDMS,isomer #7	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)CC1	4402.0	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TBDMS,isomer #8	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC1	4354.2	Semi standard non polar	33892256
4-Oxo-9-cis-retinoyl-beta-glucuronide,3TBDMS,isomer #9	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC1	4370.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Oxo-9-cis-retinoyl-beta-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adi-9231400000-f062086043505a587de1	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Oxo-9-cis-retinoyl-beta-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-01b9-7492038000-50aa6f79fbde093a1d92	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Oxo-9-cis-retinoyl-beta-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Oxo-9-cis-retinoyl-beta-glucuronide 10V, Positive-QTOF	splash10-00r2-0694500000-91987c2043e2552a452e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Oxo-9-cis-retinoyl-beta-glucuronide 20V, Positive-QTOF	splash10-0002-0891000000-6a3ed9a7d797b6072d2f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Oxo-9-cis-retinoyl-beta-glucuronide 40V, Positive-QTOF	splash10-0gvk-2930000000-9791536a6efa84f501af	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Oxo-9-cis-retinoyl-beta-glucuronide 10V, Negative-QTOF	splash10-0002-0193400000-d1ffe770458ed14d70b9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Oxo-9-cis-retinoyl-beta-glucuronide 20V, Negative-QTOF	splash10-03fs-4955200000-e103a6edf04db4033d48	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Oxo-9-cis-retinoyl-beta-glucuronide 40V, Negative-QTOF	splash10-03dm-9553000000-817f5bc84a337bc13856	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Oxo-9-cis-retinoyl-beta-glucuronide 10V, Positive-QTOF	splash10-006x-0351900000-03ecdbb80192ae1778aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Oxo-9-cis-retinoyl-beta-glucuronide 20V, Positive-QTOF	splash10-004i-0290100000-251862ceb1f90d6faa16	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Oxo-9-cis-retinoyl-beta-glucuronide 40V, Positive-QTOF	splash10-00p0-1910000000-7cfc19f92754fc0c94fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Oxo-9-cis-retinoyl-beta-glucuronide 10V, Negative-QTOF	splash10-000i-0000900000-d680a79baa48678abf41	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Oxo-9-cis-retinoyl-beta-glucuronide 20V, Negative-QTOF	splash10-0171-1291300000-b72c0e54a1bfedc47fd6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Oxo-9-cis-retinoyl-beta-glucuronide 40V, Negative-QTOF	splash10-0bta-4941000000-1513d9b76716e2f19275	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB034575

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769834

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 4-Oxo-9-cis-retinoyl-beta-glucuronide (HMDB0060122)

MOL for HMDB0060122 (4-Oxo-9-cis-retinoyl-beta-glucuronide)

3D MOL for HMDB0060122 (4-Oxo-9-cis-retinoyl-beta-glucuronide)

3D SDF for HMDB0060122 (4-Oxo-9-cis-retinoyl-beta-glucuronide)

3D-SDF for HMDB0060122 (4-Oxo-9-cis-retinoyl-beta-glucuronide)

PDB for HMDB0060122 (4-Oxo-9-cis-retinoyl-beta-glucuronide)

3D PDB for HMDB0060122 (4-Oxo-9-cis-retinoyl-beta-glucuronide)

SMILES for HMDB0060122 (4-Oxo-9-cis-retinoyl-beta-glucuronide)

INCHI for HMDB0060122 (4-Oxo-9-cis-retinoyl-beta-glucuronide)

Structure for HMDB0060122 (4-Oxo-9-cis-retinoyl-beta-glucuronide)

3D Structure for HMDB0060122 (4-Oxo-9-cis-retinoyl-beta-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra